tert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

C34H47FN6O4Si — CID 89456333

IUPACtert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCc1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)Nc3cccc(F)c3N3CCC4CCN(C(=O)OC(C)(C)C)C4C3)n2)ccn1
InChIInChI=1S/C34H47FN6O4Si/c1-23-19-25(11-14-36-23)28-20-40(22-44-17-18-46(5,6)7)31(37-28)32(42)38-27-10-8-9-26(35)30(27)39-15-12-24-13-16-41(29(24)21-39)33(43)45-34(2,3)4/h8-11,14,19-20,24,29H,12-13,15-18,21-22H2,1-7H3,(H,38,42)
InChIKeyFUAISQYDDTWTLT-UHFFFAOYSA-N
MW650.87 g/mol
LogP6.79
Rot. Bonds9

About tert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 89456333) has the molecular formula C34H47FN6O4Si and a molecular weight of 650.87 g/mol. Its IUPAC name is tert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID89456333
Molecular FormulaC34H47FN6O4Si
Molecular Weight650.87 g/mol
Exact Mass650.34
IUPAC Nametert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCc1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)Nc3cccc(F)c3N3CCC4CCN(C(=O)OC(C)(C)C)C4C3)n2)ccn1
InChIInChI=1S/C34H47FN6O4Si/c1-23-19-25(11-14-36-23)28-20-40(22-44-17-18-46(5,6)7)31(37-28)32(42)38-27-10-8-9-26(35)30(27)39-15-12-24-13-16-41(29(24)21-39)33(43)45-34(2,3)4/h8-11,14,19-20,24,29H,12-13,15-18,21-22H2,1-7H3,(H,38,42)
InChIKeyFUAISQYDDTWTLT-UHFFFAOYSA-N
XLogP6.79
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.87
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (CID 89456333) is tert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is Cc1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)Nc3cccc(F)c3N3CCC4CCN(C(=O)OC(C)(C)C)C4C3)n2)ccn1.
What is the InChIKey of tert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is FUAISQYDDTWTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN6O4Si/c1-23-19-25(11-14-36-23)28-20-40(22-44-17-18-46(5,6)7)31(37-28)32(42)38-27-10-8-9-26(35)30(27)39-15-12-24-13-16-41(29(24)21-39)33(43)45-34(2,3)4/h8-11,14,19-20,24,29H,12-13,15-18,21-22H2,1-7H3,(H,38,42).
What are the key properties of tert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 650.87 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 89456333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).